(5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one

C21H29ClO3 — CID 88686070

IUPAC(5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one
SMILESC[C@]12C=C(Cl)C3(CCOO3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H29ClO3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-11-21(9-10-24-25-21)17(22)12-20(13,16)2/h12-16H,3-11H2,1-2H3/t13-,14-,15-,16-,19-,20-,21?/m0/s1
InChIKeyVJALBCBNQZKWFK-LFZTXLGFSA-N
MW364.91 g/mol
LogP5.03
Rot. Bonds

About (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one

(5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one (PubChem CID 88686070) has the molecular formula C21H29ClO3 and a molecular weight of 364.91 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one
PubChem CID88686070
Molecular FormulaC21H29ClO3
Molecular Weight364.91 g/mol
Exact Mass364.18
IUPAC Name(5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one
SMILESC[C@]12C=C(Cl)C3(CCOO3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H29ClO3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-11-21(9-10-24-25-21)17(22)12-20(13,16)2/h12-16H,3-11H2,1-2H3/t13-,14-,15-,16-,19-,20-,21?/m0/s1
InChIKeyVJALBCBNQZKWFK-LFZTXLGFSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.91
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one with MolForge

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Related Compounds

(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one
CID 154164000
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(8R,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70465089
(3S,5S,10S,13S)-3-chloro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 6708555

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one?
The IUPAC name of (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one (CID 88686070) is (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one is C[C@]12C=C(Cl)C3(CCOO3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one?
The InChIKey is VJALBCBNQZKWFK-LFZTXLGFSA-N. The full InChI is InChI=1S/C21H29ClO3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-11-21(9-10-24-25-21)17(22)12-20(13,16)2/h12-16H,3-11H2,1-2H3/t13-,14-,15-,16-,19-,20-,21?/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one?
(5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one has a molecular weight of 364.91 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one is sourced from PubChem (CID 88686070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).